3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-0.7261 -2.2446 0.7231 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.7857 -2.3567 -1.4327 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3670 0.1981 2.3121 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4058 1.9517 1.8792 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8201 -0.5954 -1.8545 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1352 1.5601 -0.2021 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8333 -2.7304 2.0855 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7325 -3.1784 -0.3868 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6354 -1.2504 0.5781 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3484 -0.4545 -2.7148 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8850 -0.5262 -0.7054 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2354 -1.0045 -1.3433 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8413 0.9762 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4433 -0.6818 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2897 1.5166 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3530 1.8152 -1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0478 -1.1040 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1115 0.5272 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9046 -1.5885 0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2499 2.8960 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3129 3.1945 -1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9301 -1.3039 -0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2083 -0.0043 1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2412 0.8294 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0342 -1.2864 1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7614 3.7349 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7025 -0.0774 0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2513 0.8958 1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9730 -0.4039 -0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1337 0.6959 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0781 -0.7880 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1783 -2.0955 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2436 -1.0708 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5206 -0.7129 -3.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1386 -0.8920 -3.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6923 0.9051 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0056 1.4086 -2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7766 1.2618 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3953 -2.5350 0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6025 3.3174 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0687 3.8476 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7602 1.7718 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3935 -1.9923 1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7307 4.8089 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5816 0.1581 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 22 1 0 0 0 0
3 23 1 0 0 0 0
4 28 1 0 0 0 0
5 29 1 0 0 0 0
6 30 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 36 1 0 0 0 0
16 21 2 0 0 0 0
16 37 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 24 1 0 0 0 0
18 38 1 0 0 0 0
19 25 2 0 0 0 0
19 39 1 0 0 0 0
20 26 2 0 0 0 0
20 40 1 0 0 0 0
21 26 1 0 0 0 0
21 41 1 0 0 0 0
22 29 1 0 0 0 0
23 28 2 0 0 0 0
24 27 2 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,3,4,5,6-pentafluorobenzenesulfonamide
4.2 InChl
InChI=1S/C20H15F5N2O2S/c21-13-14(22)16(24)20(17(25)15(13)23)30(28,29)27-19(12-9-5-2-6-10-12)18(26)11-7-3-1-4-8-11/h1-10,18-19,27H,26H2/t18-,19-/m0/s1
4.3 InChlKey
OXFFQNROWDDLTM-OALUTQOASA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C(C2=CC=CC=C2)NS(=O)(=O)C3=C(C(=C(C(=C3F)F)F)F)F)N
4.5 lsomeric SMILES
C1=CC=C(C=C1)[C@@H]([C@H](C2=CC=CC=C2)NS(=O)(=O)C3=C(C(=C(C(=C3F)F)F)F)F)N
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
